1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine

C18H24N4O2S2 — CID 131894961

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine
SMILESCc1nnc(SCCCNC2CCN(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H24N4O2S2/c1-13-20-21-18(26-13)25-10-2-7-19-14-5-8-22(9-6-14)15-3-4-16-17(11-15)24-12-23-16/h3-4,11,14,19H,2,5-10,12H2,1H3
InChIKeyUTICDKDYVINESR-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.32
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine

1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine (PubChem CID 131894961) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine
PubChem CID131894961
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine
SMILESCc1nnc(SCCCNC2CCN(c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H24N4O2S2/c1-13-20-21-18(26-13)25-10-2-7-19-14-5-8-22(9-6-14)15-3-4-16-17(11-15)24-12-23-16/h3-4,11,14,19H,2,5-10,12H2,1H3
InChIKeyUTICDKDYVINESR-UHFFFAOYSA-N
XLogP3.32
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine (CID 131894961) is 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine is Cc1nnc(SCCCNC2CCN(c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine?
The InChIKey is UTICDKDYVINESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-13-20-21-18(26-13)25-10-2-7-19-14-5-8-22(9-6-14)15-3-4-16-17(11-15)24-12-23-16/h3-4,11,14,19H,2,5-10,12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine?
1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine has a molecular weight of 392.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]piperidin-4-amine is sourced from PubChem (CID 131894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).